CID 471583

Aspartyl-aspartic acid

Structural Information

Molecular Formula
C8H12N2O7
SMILES
C([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)C(=O)O
InChI
InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3-,4-/m0/s1
InChIKey
FRYULLIZUDQONW-IMJSIDKUSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

6279
Patents

248.06445 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07173 151.5
[M+Na]+ 271.05367 154.0
[M-H]- 247.05717 146.7
[M+NH4]+ 266.09827 164.5
[M+K]+ 287.02761 155.0
[M+H-H2O]+ 231.06171 145.3
[M+HCOO]- 293.06265 167.8
[M+CH3COO]- 307.07830 192.2
[M+Na-2H]- 269.03912 148.1
[M]+ 248.06390 148.3
[M]- 248.06500 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.